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Information card for entry 2018614
Preview
| Coordinates | 2018614.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,4-dihydroxybenzoic acid‒<i>N</i>'-(propan-2-ylidene)nicotinohydrazide (1/1) |
|---|---|
| Formula | C16 H17 N3 O5 |
| Calculated formula | C16 H17 N3 O5 |
| SMILES | O=C(NN=C(C)C)c1cnccc1.OC(=O)c1c(O)cc(O)cc1 |
| Title of publication | Rietveld refinement of the cocrystal 2,4-dihydroxybenzoic acid‒<i>N</i>'-(propan-2-ylidene)nicotinohydrazide (1/1) |
| Authors of publication | Lapidus, Saul H.; Lemmerer, Andreas; Bernstein, Joel; Stephens, Peter W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o335 - o337 |
| a | 8.5813 ± 0.0003 Å |
| b | 22.7241 ± 0.0007 Å |
| c | 8.8506 ± 0.0003 Å |
| α | 90° |
| β | 95.76 ± 0.003° |
| γ | 90° |
| Cell volume | 1717.17 ± 0.1 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Goodness-of-fit parameter for all reflections | 1.475 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.6999 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018614.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018614.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018614.cif |
| 69732 | 2012-12-21 | cif/ Adding structures of 2018614 via cif-deposit CGI script. |
2018614.cif |
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Users of the data should acknowledge the original authors of the
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